Submission Details
Molecule(s):
O=C(Nc1cccc(O)c1)c1ccc2ncn(CCCN3C(=O)c4ccccc4C3=O)c2c1
Design Rationale:
Generative models were used targeting docking scores for 6LU7. Generated compounds were first prioritized by docking score, SA score, and physicochemical properties. Further prioritization was carried out based on DFT, MD simulation and manual curation by medicinal chemists. Selected compounds were synthesized and evaluated toward SARS-CoV2 Mpro enzymatic activity. Submitted compound showed a weak potency.